4,4,5,5-tetramethyl-2-(4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}phenyl)-1,3,2-dioxaborolane

• ChemBase编号: 143554
• 分子式: C26H32B2O4
• 平均质量: 430.15188
• 单一同位素质量: 430.2486703
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C#Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)C#Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C26H32B2O4/c1-23(2)24(3,4)30-27(29-23)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-31-25(5,6)26(7,8)32-28/h11-18H,1-8H3
• InChIKey: QJTLCFKOLMALPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-(4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}phenyl)-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-(4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}phenyl)-1,3,2-dioxaborolane
• 别名: 二苯乙炔-4,4'-二硼酸双(频哪醇)酯; 1,2-Bis(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetylene; 4,4′-(Acetylene-1,2-diyl)bis(phenylboronic acid pinacol ester); 4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)diphenylacetylene; Diphenylacetylene-4,4'-diboronic acid bis(pinacol) ester

登记号

• CAS号: 849681-64-7
• MDL号: MFCD16294524
• PubChem SID: 162237772
• PubChem CID: 12187454

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 7.7412
• LogD (pH = 7.4): 7.7412
• Log P: 7.7412
• 摩尔折射率: 113.2048 cm^3
• 极化性: 49.856472 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 4

分子性质

理化性质

• 熔点: 275-280 °C

安全信息

• 德国WGK号: 3
• TSCA收录: 否

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C26H32B2O4

详细说明

Sigma Aldrich - 718890

包装
1 g in glass bottle